National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

PBEPBE/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3072 113 A1 2959  
2 A' 3010 80 A1 2930  
3 A' 2999 1526 A1 1473  
4 A' 2959 1498 A1 1461  
5 A' 1535 193 A1 1342  
6 A' 1471 337 A1 1134  
7 A' 1310 292 A1 1018  
8 A' 1158 250 A1 908  
9 A' 1041 -1959 A2 3000  
10 A' 981 -302 A2 1283  
11 A' 833 -352 A2 1185  
12 A' 766 -220 A2 986  
13 A' 739 -2268 B1 3007  
14 A' 77 -2863 B1 2940  
15 A" 2999 1774 B1 1225  
16 A" 2947 1805 B1 1142  
17 A" 1503 667 B1 836  
18 A" 1249 1159 B1 90  
19 A" 1225 -1741 B2 2966  
20 A" 1225 -283 B2 1508  
21 A" 1086 -372 B2 1458  
22 A" 947 -416 B2 1363  
23 A" 892 -336 B2 1228  
24 A" 848 -88 B2 936  
The calculated vibrational frequencies were scaled by 0.9909

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.